CID 6444405

Lagunamycin

Structural Information

Molecular Formula
C19H21N3O4
SMILES
CC1=C(C2=C(C(=O)C(=O)C(=[N+]=[N-])C2=O)NC1=O)/C(=C/C(C)CC(C)C)/C
InChI
InChI=1S/C19H21N3O4/c1-8(2)6-9(3)7-10(4)12-11(5)19(26)21-14-13(12)16(23)15(22-20)18(25)17(14)24/h7-9H,6H2,1-5H3,(H,21,26)/b10-7+
InChIKey
PJKDXVRDJPKOHU-JXMROGBWSA-N
Compound name
6-diazo-4-[(E)-4,6-dimethylhept-2-en-2-yl]-3-methyl-1H-quinoline-2,5,7,8-tetrone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

56
Patents

355.1532 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.160476 179.6
[M+Na]+ 378.142418 188.7
[M-H]- 354.145924 183.7
[M+NH4]+ 373.187023 192.1
[M+K]+ 394.116358 178.7
[M+H-H2O]+ 338.150460 176.9
[M+HCOO]- 400.151401 200.6
[M+CH3COO]- 414.167051 215.4
[M+Na-2H]- 376.127866 180.9
[M]+ 355.15265142 180.0
[M]- 355.15374858 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe